Dihydro-tetraaza-pentacene (C18H12N4) - #184

B3LYP 6-31G* q = -1 2S+1 = 2

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A2 0 4.091 eV
LUMO+2 B1 0 4.064 eV
LUMO+1 B1 0 2.880 eV
LUMO ● A2 0 2.875 eV
HOMO ● B1 1 0.985 eV
HOMO-1 B1 1 -1.380 eV
HOMO-2 A2 1 -1.790 eV
HOMO-3 A1 1 -1.981 eV
HOMO-4 A2 1 -2.835 eV
HOMO-5 B1 1 -3.074 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -24821.58

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:50:36

Added 2026-07-23 15:44:52

Legacy ID 183

System

Full Name Dihydro-tetraaza-pentacene

Short Name DHTAP

Formula C18H12N4

Mass 284.3 u

Point Group C2v

Orientation zy

Further Reading

Further Reading Dihydro-tetraaza-pentacene

  1. Synthesis and combined experimental and theoretical characterization of dihydro-tetraaza-acenes

    B. Kollmann, Z. Chen, D. Lüftner, O. Siri, and P. Puschnig

    J. Phys. Chem. C 122, 6475 (2018)

    doi.org/10.1021/acs.jpcc.8b00985

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
36 B3LYP 6-31G* NWChem 0.0 0.0 29
184 6-31G* NWChem -1.0 0.5 183
856 cc-pVTZ NWChem 0.0 0.0
974 cc-pVTZ Orca 0.0 0.0
118 HSE06 6-31G* NWChem 0.0 0.0 116
153 OT-RSH 6-31G* NWChem 0.0 0.0 151
77 PBE 6-31G* NWChem 0.0 0.0 74

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM